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IFLAB-ZINC04270264

 MMsINC code: MMs02032409
Type: Neutral
Formula: C19H16N6O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C1=Nn2c(nnc2)C=C1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H16N6O3S/c1-13(26)21-15-5-7-17(8-6-15)29(27,28)24-16-4-2-3-14(11-16)18-9-10-19-22-20-12-25(19)23-18/h2-12,24H,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=98.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.442 g/mol  logS: -4.51466  SlogP: 2.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152629  Sterimol/B1: 2.6556  Sterimol/B2: 3.29431  Sterimol/B3: 5.22626
  Sterimol/B4: 9.08616  Sterimol/L: 15.8492 
 
 Surface and Volume Properties
  Accessible surface: 645.929  Positive charged surface: 345.201  Negative charged surface: 300.728  Volume: 353.5
  Hydrophobic surface: 443.667  Hydrophilic surface: 202.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.